N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-methylpyridazin-3-amine

• ChemBase ID: 642617
• Molecular Formular: C21H19FN4
• Molecular Mass: 346.4007632
• Monoisotopic Mass: 346.15937485
• SMILES: c1([nH]c2c(c1C)cc(CNc1nnc(cc1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNc1ccc(nn1)C
• InChI: InChI=1S/C21H19FN4/c1-13-3-10-20(26-25-13)23-12-15-4-9-19-18(11-15)14(2)21(24-19)16-5-7-17(22)8-6-16/h3-11,24H,12H2,1-2H3,(H,23,26)
• InChIKey: DMQOVIVKUZEAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-methylpyridazin-3-amine
• IUPAC Traditional name: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-methylpyridazin-3-amine
• Synonyms: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-methylpyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.135242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9882889
• LogD (pH = 7.4): 4.020567
• Log P: 4.020994
• Molar Refractivity: 104.8336 cm^3
• Polarizability: 40.475815 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.93
• LOG S: -5.08
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4